MMsINC Database Search


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MMsINC code: MMs02431291

Type: Neutral
Formula: C₁₃H₁₇N₅O₄S

SMILES:

S(C)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1)NC(=O)C

InChI:

InChI=1/C13H17N5O4S/c1-6(20)15-13-16-11-10(12(17-13)23-2)14-5-18(11)9-3-7(21)8(4-19)22-9/h5,7-9,19,21H,3-4H2,1-2H3,(H,15,16,17,20)/t7-,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3251 kcal/mol

Physical Properties
Molecular Weight: 339.376 g/mol	logS: -3.4787	SlogP: 0.2428	Reactive groups: 0

Topological Properties
Globularity: 0.0516522	Sterimol/B1: 2.32483	Sterimol/B2: 3.39896	Sterimol/B3: 4.36086
Sterimol/B4: 8.35395	Sterimol/L: 15.9843

Surface and Volume Properties
Accessible surface: 569.965	Positive charged surface: 404.609	Negative charged surface: 165.357	Volume: 292
Hydrophobic surface: 325.173	Hydrophilic surface: 244.792

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.